Information card for entry 1575745

Structure parameters

• Common name: p-sulfonatocalix[4]arene / pentamidine / isopropanol host-guest complex
• Formula: C216 H286 N24 O77 S12
• Calculated formula: C216 H282 N24 O77 S12
• Title of publication: Host–guest conformational adaptation in the crystal complexes of pentamidine and p-sulfonato-calix[n]arenes
• Authors of publication: Kravets, Kateryna; Kravets, Mykola; Danylyuk, Oksana
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 40
• Pages of publication: 6611 - 6622
• a: 23.6106 ± 0.0001 Å
• b: 30.3731 ± 0.0002 Å
• c: 31.5092 ± 0.0002 Å
• α: 90°
• β: 91.424 ± 0.001°
• γ: 90°
• Cell volume: 22589.1 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No